Identification of the c(10×6)-CN/Cu(001) surface structure

Handle URI:
http://hdl.handle.net/10754/598549
Title:
Identification of the c(10×6)-CN/Cu(001) surface structure
Authors:
Shuttleworth, I.G.
Abstract:
© 2014 Elsevier B.V. All rights reserved. A systematic survey of all possible c(10 x 6)-CN/Cu(0 0 1) structures has been performed using density functional theory (DFT). A group of four preferred structures is presented with one of the structures identified as optimal. An analysis of the bonding within the optimal structure has shown that a significant localisation of the surface Cu 4s bonds occurs in the saturated system.
Citation:
Shuttleworth IG (2014) Identification of the c(10×6)-CN/Cu(001) surface structure. Applied Surface Science 321: 358–363. Available: http://dx.doi.org/10.1016/j.apsusc.2014.10.012.
Publisher:
Elsevier BV
Journal:
Applied Surface Science
Issue Date:
Dec-2014
DOI:
10.1016/j.apsusc.2014.10.012
Type:
Article
ISSN:
0169-4332
Sponsors:
This research used the computational resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia. In particular, considerable thanks are given for the technical assistance of Andrew Winfer and Samuel Kortas at KAUST.
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Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorShuttleworth, I.G.en
dc.date.accessioned2016-02-25T13:31:59Zen
dc.date.available2016-02-25T13:31:59Zen
dc.date.issued2014-12en
dc.identifier.citationShuttleworth IG (2014) Identification of the c(10×6)-CN/Cu(001) surface structure. Applied Surface Science 321: 358–363. Available: http://dx.doi.org/10.1016/j.apsusc.2014.10.012.en
dc.identifier.issn0169-4332en
dc.identifier.doi10.1016/j.apsusc.2014.10.012en
dc.identifier.urihttp://hdl.handle.net/10754/598549en
dc.description.abstract© 2014 Elsevier B.V. All rights reserved. A systematic survey of all possible c(10 x 6)-CN/Cu(0 0 1) structures has been performed using density functional theory (DFT). A group of four preferred structures is presented with one of the structures identified as optimal. An analysis of the bonding within the optimal structure has shown that a significant localisation of the surface Cu 4s bonds occurs in the saturated system.en
dc.description.sponsorshipThis research used the computational resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia. In particular, considerable thanks are given for the technical assistance of Andrew Winfer and Samuel Kortas at KAUST.en
dc.publisherElsevier BVen
dc.subjectCu(0 0 1)en
dc.subjectCyanogenen
dc.subjectDensity functional theoryen
dc.subjectLocalised statesen
dc.subjectSquare-(pseudo) hexagonal transitionen
dc.subjectSurface bondingen
dc.titleIdentification of the c(10×6)-CN/Cu(001) surface structureen
dc.typeArticleen
dc.identifier.journalApplied Surface Scienceen
dc.contributor.institutionNottingham Trent University, Nottingham, United Kingdomen
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